Showing NP-Card for chlorajaponilide A (NP0036061)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 19:20:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:07:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0036061 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | chlorajaponilide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | chlorajaponilide A is found in Chloranthus japonicus. It was first documented in 2011 (Fang, P. -L., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0036061 (chlorajaponilide A)Mrv1652306202121203D 92101 0 0 0 0 999 V2000 0.7831 2.1227 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 1.1257 1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 -0.1800 1.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9317 -0.6514 2.8137 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8430 0.4319 2.8986 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3141 1.5146 2.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 2.6177 2.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 -0.9346 4.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6357 -0.5016 5.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0455 -1.8361 4.0710 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1667 -1.1440 4.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 -3.1790 4.7154 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5093 -4.4334 4.5858 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3946 -4.1655 3.6146 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6667 -3.4703 2.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 -3.8386 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -3.0950 -0.1519 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2688 -1.7422 0.0523 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6702 -2.0706 -0.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 -1.2174 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 -1.1516 -1.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1594 -0.4279 -1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 -0.7618 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 -0.4111 -1.4666 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3516 -1.4508 -0.9023 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8246 -1.4527 -1.3898 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8989 -1.2925 -2.8013 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7119 -0.3978 -0.6875 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0895 0.8949 -0.7329 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9083 1.9323 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1072 1.8962 -1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0887 3.1552 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9941 3.9129 -2.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 5.1534 -2.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6880 3.5961 -3.4946 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7130 3.3823 -4.5265 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 2.1488 -4.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 1.2203 -3.7939 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 2.0762 -5.6780 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1008 0.9902 -5.4251 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7862 1.3374 -4.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 2.4294 -3.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5296 0.2518 -3.9105 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 0.4333 -2.8565 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2781 -2.8598 -1.0156 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0879 -4.0624 -1.8951 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0608 -3.7399 -0.8315 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8031 -2.9015 -1.1081 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3177 -3.1966 -2.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 -1.0977 1.5092 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4593 -2.1984 2.5906 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8518 -2.5522 2.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7251 1.6943 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2463 2.5233 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 2.9573 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4694 -1.5397 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -0.9070 5.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0564 -1.7764 4.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 -0.2036 4.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -3.1072 5.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 -5.2152 5.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 -4.3589 4.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5101 -4.7591 3.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 -4.7961 1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 -3.7866 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6402 0.5888 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4725 -0.3956 -2.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 -1.3045 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 -0.3357 -3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8382 -0.6476 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7030 -0.3963 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5478 3.3920 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6951 5.3494 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7469 6.0265 -2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3268 5.0583 -2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 2.7443 -3.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2950 4.4571 -3.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 1.8600 -6.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 3.0494 -5.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5383 0.8838 -6.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 0.0305 -5.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4523 0.1506 -3.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 1.4754 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 -2.9009 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7376 -4.9157 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8853 -3.8982 -2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0439 -4.3760 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 -4.2782 -2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -2.7557 -2.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0055 -2.8258 -3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 -0.4649 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0576 -2.9403 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 37 36 1 0 0 0 0 48 17 1 0 0 0 0 36 35 1 0 0 0 0 25 24 1 0 0 0 0 35 33 1 0 0 0 0 24 23 1 0 0 0 0 33 32 2 0 0 0 0 18 17 1 0 0 0 0 32 30 1 0 0 0 0 20 21 2 0 0 0 0 30 29 1 0 0 0 0 23 22 2 0 0 0 0 29 28 1 0 0 0 0 22 20 1 0 0 0 0 33 34 1 0 0 0 0 48 49 1 6 0 0 0 30 31 2 0 0 0 0 28 26 1 0 0 0 0 22 44 1 0 0 0 0 26 27 1 6 0 0 0 18 50 1 0 0 0 0 20 19 1 0 0 0 0 10 8 1 0 0 0 0 51 50 1 0 0 0 0 50 3 1 0 0 0 0 4 8 1 0 0 0 0 4 3 1 0 0 0 0 25 68 1 1 0 0 0 18 19 1 6 0 0 0 25 48 1 0 0 0 0 18 23 1 0 0 0 0 44 43 1 0 0 0 0 3 2 2 0 0 0 0 2 6 1 0 0 0 0 6 5 1 0 0 0 0 4 5 1 0 0 0 0 51 10 1 0 0 0 0 43 41 1 0 0 0 0 10 12 1 0 0 0 0 14 15 1 0 0 0 0 15 51 1 0 0 0 0 12 14 1 0 0 0 0 14 13 1 0 0 0 0 48 47 1 0 0 0 0 41 42 2 0 0 0 0 45 26 1 0 0 0 0 41 40 1 0 0 0 0 50 91 1 6 0 0 0 26 25 1 0 0 0 0 10 11 1 1 0 0 0 40 39 1 0 0 0 0 51 52 1 1 0 0 0 47 45 1 0 0 0 0 17 16 1 0 0 0 0 39 37 1 0 0 0 0 15 16 2 0 0 0 0 47 46 1 0 0 0 0 6 7 2 0 0 0 0 37 38 2 0 0 0 0 2 1 1 0 0 0 0 45 46 1 0 0 0 0 8 9 2 0 0 0 0 12 13 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 17 65 1 6 0 0 0 45 84 1 1 0 0 0 47 87 1 1 0 0 0 46 85 1 0 0 0 0 46 86 1 0 0 0 0 49 88 1 0 0 0 0 49 89 1 0 0 0 0 49 90 1 0 0 0 0 27 69 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 32 72 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 4 56 1 6 0 0 0 14 63 1 6 0 0 0 12 60 1 1 0 0 0 13 61 1 0 0 0 0 13 62 1 0 0 0 0 11 57 1 0 0 0 0 11 58 1 0 0 0 0 11 59 1 0 0 0 0 52 92 1 0 0 0 0 16 64 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 M END 3D MOL for NP0036061 (chlorajaponilide A)RDKit 3D 92101 0 0 0 0 0 0 0 0999 V2000 0.7831 2.1227 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 1.1257 1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 -0.1800 1.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9317 -0.6514 2.8137 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8430 0.4319 2.8986 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3141 1.5146 2.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 2.6177 2.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 -0.9346 4.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6357 -0.5016 5.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0455 -1.8361 4.0710 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1667 -1.1440 4.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 -3.1790 4.7154 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5093 -4.4334 4.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3946 -4.1655 3.6146 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6667 -3.4703 2.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 -3.8386 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -3.0950 -0.1519 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2688 -1.7422 0.0523 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6702 -2.0706 -0.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 -1.2174 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 -1.1516 -1.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1594 -0.4279 -1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 -0.7618 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 -0.4111 -1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3516 -1.4508 -0.9023 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8246 -1.4527 -1.3898 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8989 -1.2925 -2.8013 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7119 -0.3978 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0895 0.8949 -0.7329 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9083 1.9323 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1072 1.8962 -1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0887 3.1552 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9941 3.9129 -2.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 5.1534 -2.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6880 3.5961 -3.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 3.3823 -4.5265 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 2.1488 -4.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 1.2203 -3.7939 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 2.0762 -5.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1008 0.9902 -5.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7862 1.3374 -4.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 2.4294 -3.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5296 0.2518 -3.9105 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 0.4333 -2.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2781 -2.8598 -1.0156 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0879 -4.0624 -1.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 -3.7399 -0.8315 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8031 -2.9015 -1.1081 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3177 -3.1966 -2.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 -1.0977 1.5092 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4593 -2.1984 2.5906 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8518 -2.5522 2.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7251 1.6943 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2463 2.5233 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 2.9573 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4694 -1.5397 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -0.9070 5.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0564 -1.7764 4.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 -0.2036 4.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -3.1072 5.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 -5.2152 5.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 -4.3589 4.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5101 -4.7591 3.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 -4.7961 1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 -3.7866 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6402 0.5888 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4725 -0.3956 -2.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 -1.3045 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 -0.3357 -3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8382 -0.6476 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7030 -0.3963 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5478 3.3920 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6951 5.3494 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7469 6.0265 -2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3268 5.0583 -2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 2.7443 -3.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2950 4.4571 -3.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 1.8600 -6.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 3.0494 -5.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5383 0.8838 -6.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 0.0305 -5.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4523 0.1506 -3.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 1.4754 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 -2.9009 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7376 -4.9157 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8853 -3.8982 -2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0439 -4.3760 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 -4.2782 -2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -2.7557 -2.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0055 -2.8258 -3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 -0.4649 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0576 -2.9403 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 37 36 1 0 48 17 1 0 36 35 1 0 25 24 1 0 35 33 1 0 24 23 1 0 33 32 2 0 18 17 1 0 32 30 1 0 20 21 2 0 30 29 1 0 23 22 2 0 29 28 1 0 22 20 1 0 33 34 1 0 48 49 1 6 30 31 2 0 28 26 1 0 22 44 1 0 26 27 1 6 18 50 1 0 20 19 1 0 10 8 1 0 51 50 1 0 50 3 1 0 4 8 1 0 4 3 1 0 25 68 1 1 18 19 1 6 25 48 1 0 18 23 1 0 44 43 1 0 3 2 2 0 2 6 1 0 6 5 1 0 4 5 1 0 51 10 1 0 43 41 1 0 10 12 1 0 14 15 1 0 15 51 1 0 12 14 1 0 14 13 1 0 48 47 1 0 41 42 2 0 45 26 1 0 41 40 1 0 50 91 1 6 26 25 1 0 10 11 1 1 40 39 1 0 51 52 1 1 47 45 1 0 17 16 1 0 39 37 1 0 15 16 2 0 47 46 1 0 6 7 2 0 37 38 2 0 2 1 1 0 45 46 1 0 8 9 2 0 12 13 1 0 24 66 1 0 24 67 1 0 17 65 1 6 45 84 1 1 47 87 1 1 46 85 1 0 46 86 1 0 49 88 1 0 49 89 1 0 49 90 1 0 27 69 1 0 44 82 1 0 44 83 1 0 40 80 1 0 40 81 1 0 39 78 1 0 39 79 1 0 35 76 1 0 35 77 1 0 32 72 1 0 28 70 1 0 28 71 1 0 34 73 1 0 34 74 1 0 34 75 1 0 4 56 1 6 14 63 1 6 12 60 1 1 13 61 1 0 13 62 1 0 11 57 1 0 11 58 1 0 11 59 1 0 52 92 1 0 16 64 1 0 1 53 1 0 1 54 1 0 1 55 1 0 M END 3D SDF for NP0036061 (chlorajaponilide A)Mrv1652306202121203D 92101 0 0 0 0 999 V2000 0.7831 2.1227 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 1.1257 1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 -0.1800 1.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9317 -0.6514 2.8137 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8430 0.4319 2.8986 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3141 1.5146 2.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 2.6177 2.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 -0.9346 4.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6357 -0.5016 5.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0455 -1.8361 4.0710 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1667 -1.1440 4.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 -3.1790 4.7154 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5093 -4.4334 4.5858 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3946 -4.1655 3.6146 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6667 -3.4703 2.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 -3.8386 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -3.0950 -0.1519 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2688 -1.7422 0.0523 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6702 -2.0706 -0.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 -1.2174 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 -1.1516 -1.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1594 -0.4279 -1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 -0.7618 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 -0.4111 -1.4666 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3516 -1.4508 -0.9023 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8246 -1.4527 -1.3898 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8989 -1.2925 -2.8013 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7119 -0.3978 -0.6875 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0895 0.8949 -0.7329 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9083 1.9323 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1072 1.8962 -1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0887 3.1552 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9941 3.9129 -2.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 5.1534 -2.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6880 3.5961 -3.4946 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7130 3.3823 -4.5265 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 2.1488 -4.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 1.2203 -3.7939 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 2.0762 -5.6780 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1008 0.9902 -5.4251 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7862 1.3374 -4.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 2.4294 -3.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5296 0.2518 -3.9105 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 0.4333 -2.8565 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2781 -2.8598 -1.0156 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0879 -4.0624 -1.8951 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0608 -3.7399 -0.8315 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8031 -2.9015 -1.1081 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3177 -3.1966 -2.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 -1.0977 1.5092 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4593 -2.1984 2.5906 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8518 -2.5522 2.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7251 1.6943 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2463 2.5233 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 2.9573 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4694 -1.5397 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -0.9070 5.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0564 -1.7764 4.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 -0.2036 4.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -3.1072 5.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 -5.2152 5.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 -4.3589 4.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5101 -4.7591 3.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 -4.7961 1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 -3.7866 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6402 0.5888 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4725 -0.3956 -2.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 -1.3045 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 -0.3357 -3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8382 -0.6476 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7030 -0.3963 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5478 3.3920 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6951 5.3494 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7469 6.0265 -2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3268 5.0583 -2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 2.7443 -3.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2950 4.4571 -3.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 1.8600 -6.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 3.0494 -5.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5383 0.8838 -6.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 0.0305 -5.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4523 0.1506 -3.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 1.4754 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 -2.9009 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7376 -4.9157 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8853 -3.8982 -2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0439 -4.3760 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 -4.2782 -2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -2.7557 -2.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0055 -2.8258 -3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 -0.4649 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0576 -2.9403 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 37 36 1 0 0 0 0 48 17 1 0 0 0 0 36 35 1 0 0 0 0 25 24 1 0 0 0 0 35 33 1 0 0 0 0 24 23 1 0 0 0 0 33 32 2 0 0 0 0 18 17 1 0 0 0 0 32 30 1 0 0 0 0 20 21 2 0 0 0 0 30 29 1 0 0 0 0 23 22 2 0 0 0 0 29 28 1 0 0 0 0 22 20 1 0 0 0 0 33 34 1 0 0 0 0 48 49 1 6 0 0 0 30 31 2 0 0 0 0 28 26 1 0 0 0 0 22 44 1 0 0 0 0 26 27 1 6 0 0 0 18 50 1 0 0 0 0 20 19 1 0 0 0 0 10 8 1 0 0 0 0 51 50 1 0 0 0 0 50 3 1 0 0 0 0 4 8 1 0 0 0 0 4 3 1 0 0 0 0 25 68 1 1 0 0 0 18 19 1 6 0 0 0 25 48 1 0 0 0 0 18 23 1 0 0 0 0 44 43 1 0 0 0 0 3 2 2 0 0 0 0 2 6 1 0 0 0 0 6 5 1 0 0 0 0 4 5 1 0 0 0 0 51 10 1 0 0 0 0 43 41 1 0 0 0 0 10 12 1 0 0 0 0 14 15 1 0 0 0 0 15 51 1 0 0 0 0 12 14 1 0 0 0 0 14 13 1 0 0 0 0 48 47 1 0 0 0 0 41 42 2 0 0 0 0 45 26 1 0 0 0 0 41 40 1 0 0 0 0 50 91 1 6 0 0 0 26 25 1 0 0 0 0 10 11 1 1 0 0 0 40 39 1 0 0 0 0 51 52 1 1 0 0 0 47 45 1 0 0 0 0 17 16 1 0 0 0 0 39 37 1 0 0 0 0 15 16 2 0 0 0 0 47 46 1 0 0 0 0 6 7 2 0 0 0 0 37 38 2 0 0 0 0 2 1 1 0 0 0 0 45 46 1 0 0 0 0 8 9 2 0 0 0 0 12 13 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 17 65 1 6 0 0 0 45 84 1 1 0 0 0 47 87 1 1 0 0 0 46 85 1 0 0 0 0 46 86 1 0 0 0 0 49 88 1 0 0 0 0 49 89 1 0 0 0 0 49 90 1 0 0 0 0 27 69 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 32 72 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 4 56 1 6 0 0 0 14 63 1 6 0 0 0 12 60 1 1 0 0 0 13 61 1 0 0 0 0 13 62 1 0 0 0 0 11 57 1 0 0 0 0 11 58 1 0 0 0 0 11 59 1 0 0 0 0 52 92 1 0 0 0 0 16 64 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 M END > <DATABASE_ID> NP0036061 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]12C3=C([H])[C@]4([H])[C@]5(OC(=O)C6=C5C([H])([H])[C@@]5([H])[C@](O[H])(C([H])([H])OC(=O)\C([H])=C(C([H])([H])[H])/C([H])([H])OC(=O)C([H])([H])C([H])([H])C(=O)OC6([H])[H])[C@@]6([H])C([H])([H])[C@@]6([H])[C@]45C([H])([H])[H])[C@@]1([H])C1=C(C(=O)O[C@]1([H])C(=O)[C@@]2(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]31[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C39H40O13/c1-15-7-28(42)50-14-37(46)23-9-22(23)35(3)24(37)10-20-18(13-49-27(41)6-5-26(40)48-12-15)34(45)52-38(20)25(35)11-21-17-8-19(17)36(4)32(43)30-29(16(2)33(44)51-30)31(38)39(21,36)47/h7,11,17,19,22-25,30-31,46-47H,5-6,8-10,12-14H2,1-4H3/b15-7-/t17-,19+,22+,23-,24+,25-,30-,31+,35-,36+,37-,38-,39+/m0/s1 > <INCHI_KEY> KWQBVPDAXNTKKY-BTUVVSEASA-N > <FORMULA> C39H40O13 > <MOLECULAR_WEIGHT> 716.736 > <EXACT_MASS> 716.246891348 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 92 > <JCHEM_AVERAGE_POLARIZABILITY> 70.19390856850005 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2S,5S,7R,8S,10S,15S,16S,28Z,33S,34S,36R,37R,40S)-33,40-dihydroxy-1,8,13,28-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1^{4,8}.0^{2,16}.0^{5,7}.0^{10,14}.0^{16,39}.0^{33,37}.0^{34,36}.0^{15,40}]tetraconta-3,13,19(39),28-tetraene-9,12,18,22,25,30-hexone > <ALOGPS_LOGP> 1.63 > <JCHEM_LOGP> 1.2600906163333336 > <ALOGPS_LOGS> -4.41 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 10 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.165800655032427 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.746909309665998 > <JCHEM_PKA_STRONGEST_BASIC> -3.438226240334032 > <JCHEM_POLAR_SURFACE_AREA> 189.03 > <JCHEM_REFRACTIVITY> 176.2273 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.77e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2S,5S,7R,8S,10S,15S,16S,28Z,33S,34S,36R,37R,40S)-33,40-dihydroxy-1,8,13,28-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1^{4,8}.0^{2,16}.0^{5,7}.0^{10,14}.0^{16,39}.0^{33,37}.0^{34,36}.0^{15,40}]tetraconta-3,13,19(39),28-tetraene-9,12,18,22,25,30-hexone > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0036061 (chlorajaponilide A)RDKit 3D 92101 0 0 0 0 0 0 0 0999 V2000 0.7831 2.1227 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 1.1257 1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 -0.1800 1.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9317 -0.6514 2.8137 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8430 0.4319 2.8986 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3141 1.5146 2.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 2.6177 2.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 -0.9346 4.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6357 -0.5016 5.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0455 -1.8361 4.0710 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1667 -1.1440 4.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 -3.1790 4.7154 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5093 -4.4334 4.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3946 -4.1655 3.6146 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6667 -3.4703 2.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 -3.8386 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -3.0950 -0.1519 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2688 -1.7422 0.0523 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6702 -2.0706 -0.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 -1.2174 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 -1.1516 -1.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1594 -0.4279 -1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 -0.7618 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 -0.4111 -1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3516 -1.4508 -0.9023 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8246 -1.4527 -1.3898 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8989 -1.2925 -2.8013 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7119 -0.3978 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0895 0.8949 -0.7329 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9083 1.9323 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1072 1.8962 -1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0887 3.1552 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9941 3.9129 -2.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 5.1534 -2.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6880 3.5961 -3.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 3.3823 -4.5265 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 2.1488 -4.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 1.2203 -3.7939 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 2.0762 -5.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1008 0.9902 -5.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7862 1.3374 -4.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 2.4294 -3.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5296 0.2518 -3.9105 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 0.4333 -2.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2781 -2.8598 -1.0156 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0879 -4.0624 -1.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 -3.7399 -0.8315 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8031 -2.9015 -1.1081 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3177 -3.1966 -2.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 -1.0977 1.5092 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4593 -2.1984 2.5906 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8518 -2.5522 2.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7251 1.6943 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2463 2.5233 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 2.9573 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4694 -1.5397 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -0.9070 5.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0564 -1.7764 4.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 -0.2036 4.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -3.1072 5.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 -5.2152 5.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 -4.3589 4.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5101 -4.7591 3.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 -4.7961 1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 -3.7866 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6402 0.5888 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4725 -0.3956 -2.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 -1.3045 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 -0.3357 -3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8382 -0.6476 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7030 -0.3963 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5478 3.3920 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6951 5.3494 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7469 6.0265 -2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3268 5.0583 -2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 2.7443 -3.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2950 4.4571 -3.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 1.8600 -6.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 3.0494 -5.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5383 0.8838 -6.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 0.0305 -5.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4523 0.1506 -3.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 1.4754 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 -2.9009 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7376 -4.9157 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8853 -3.8982 -2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0439 -4.3760 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 -4.2782 -2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -2.7557 -2.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0055 -2.8258 -3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 -0.4649 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0576 -2.9403 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 37 36 1 0 48 17 1 0 36 35 1 0 25 24 1 0 35 33 1 0 24 23 1 0 33 32 2 0 18 17 1 0 32 30 1 0 20 21 2 0 30 29 1 0 23 22 2 0 29 28 1 0 22 20 1 0 33 34 1 0 48 49 1 6 30 31 2 0 28 26 1 0 22 44 1 0 26 27 1 6 18 50 1 0 20 19 1 0 10 8 1 0 51 50 1 0 50 3 1 0 4 8 1 0 4 3 1 0 25 68 1 1 18 19 1 6 25 48 1 0 18 23 1 0 44 43 1 0 3 2 2 0 2 6 1 0 6 5 1 0 4 5 1 0 51 10 1 0 43 41 1 0 10 12 1 0 14 15 1 0 15 51 1 0 12 14 1 0 14 13 1 0 48 47 1 0 41 42 2 0 45 26 1 0 41 40 1 0 50 91 1 6 26 25 1 0 10 11 1 1 40 39 1 0 51 52 1 1 47 45 1 0 17 16 1 0 39 37 1 0 15 16 2 0 47 46 1 0 6 7 2 0 37 38 2 0 2 1 1 0 45 46 1 0 8 9 2 0 12 13 1 0 24 66 1 0 24 67 1 0 17 65 1 6 45 84 1 1 47 87 1 1 46 85 1 0 46 86 1 0 49 88 1 0 49 89 1 0 49 90 1 0 27 69 1 0 44 82 1 0 44 83 1 0 40 80 1 0 40 81 1 0 39 78 1 0 39 79 1 0 35 76 1 0 35 77 1 0 32 72 1 0 28 70 1 0 28 71 1 0 34 73 1 0 34 74 1 0 34 75 1 0 4 56 1 6 14 63 1 6 12 60 1 1 13 61 1 0 13 62 1 0 11 57 1 0 11 58 1 0 11 59 1 0 52 92 1 0 16 64 1 0 1 53 1 0 1 54 1 0 1 55 1 0 M END PDB for NP0036061 (chlorajaponilide A)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 0.783 2.123 0.919 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.046 1.126 1.636 0.00 0.00 C+0 HETATM 3 C UNK 0 0.112 -0.180 1.877 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.932 -0.651 2.814 0.00 0.00 C+0 HETATM 5 O UNK 0 -1.843 0.432 2.899 0.00 0.00 O+0 HETATM 6 C UNK 0 -1.314 1.515 2.272 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.823 2.618 2.203 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.210 -0.935 4.130 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.636 -0.502 5.205 0.00 0.00 O+0 HETATM 10 C UNK 0 1.046 -1.836 4.071 0.00 0.00 C+0 HETATM 11 C UNK 0 2.167 -1.144 4.854 0.00 0.00 C+0 HETATM 12 C UNK 0 0.681 -3.179 4.715 0.00 0.00 C+0 HETATM 13 C UNK 0 1.509 -4.433 4.586 0.00 0.00 C+0 HETATM 14 C UNK 0 0.395 -4.165 3.615 0.00 0.00 C+0 HETATM 15 C UNK 0 0.667 -3.470 2.342 0.00 0.00 C+0 HETATM 16 C UNK 0 0.210 -3.839 1.139 0.00 0.00 C+0 HETATM 17 C UNK 0 0.454 -3.095 -0.152 0.00 0.00 C+0 HETATM 18 C UNK 0 1.269 -1.742 0.052 0.00 0.00 C+0 HETATM 19 O UNK 0 2.670 -2.071 -0.158 0.00 0.00 O+0 HETATM 20 C UNK 0 3.223 -1.217 -1.060 0.00 0.00 C+0 HETATM 21 O UNK 0 4.409 -1.152 -1.324 0.00 0.00 O+0 HETATM 22 C UNK 0 2.159 -0.428 -1.688 0.00 0.00 C+0 HETATM 23 C UNK 0 1.022 -0.762 -1.065 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.386 -0.411 -1.467 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.352 -1.451 -0.902 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.825 -1.453 -1.390 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.899 -1.293 -2.801 0.00 0.00 O+0 HETATM 28 C UNK 0 -3.712 -0.398 -0.688 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.090 0.895 -0.733 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.908 1.932 -1.024 0.00 0.00 C+0 HETATM 31 O UNK 0 -5.107 1.896 -1.240 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.089 3.155 -1.081 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.994 3.913 -2.191 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.143 5.153 -2.194 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.688 3.596 -3.495 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.713 3.382 -4.527 0.00 0.00 O+0 HETATM 37 C UNK 0 -2.140 2.149 -4.550 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.402 1.220 -3.794 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.139 2.076 -5.678 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.101 0.990 -5.425 0.00 0.00 C+0 HETATM 41 C UNK 0 0.786 1.337 -4.253 0.00 0.00 C+0 HETATM 42 O UNK 0 0.831 2.429 -3.706 0.00 0.00 O+0 HETATM 43 O UNK 0 1.530 0.252 -3.910 0.00 0.00 O+0 HETATM 44 C UNK 0 2.486 0.433 -2.857 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.278 -2.860 -1.016 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.088 -4.062 -1.895 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.061 -3.740 -0.832 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.803 -2.902 -1.108 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.318 -3.197 -2.559 0.00 0.00 C+0 HETATM 50 C UNK 0 1.244 -1.098 1.509 0.00 0.00 C+0 HETATM 51 C UNK 0 1.459 -2.198 2.591 0.00 0.00 C+0 HETATM 52 O UNK 0 2.852 -2.552 2.568 0.00 0.00 O+0 HETATM 53 H UNK 0 1.725 1.694 0.567 0.00 0.00 H+0 HETATM 54 H UNK 0 0.246 2.523 0.054 0.00 0.00 H+0 HETATM 55 H UNK 0 1.032 2.957 1.582 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.469 -1.540 2.475 0.00 0.00 H+0 HETATM 57 H UNK 0 1.851 -0.907 5.877 0.00 0.00 H+0 HETATM 58 H UNK 0 3.056 -1.776 4.943 0.00 0.00 H+0 HETATM 59 H UNK 0 2.458 -0.204 4.374 0.00 0.00 H+0 HETATM 60 H UNK 0 0.018 -3.107 5.570 0.00 0.00 H+0 HETATM 61 H UNK 0 1.357 -5.215 5.324 0.00 0.00 H+0 HETATM 62 H UNK 0 2.540 -4.359 4.261 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.510 -4.759 3.684 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.304 -4.796 1.071 0.00 0.00 H+0 HETATM 65 H UNK 0 1.127 -3.787 -0.685 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.640 0.589 -1.111 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.473 -0.396 -2.555 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.428 -1.305 0.179 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.811 -0.336 -3.008 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.838 -0.648 0.372 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.703 -0.396 -1.157 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.548 3.392 -0.172 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.695 5.349 -1.214 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.747 6.027 -2.462 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.327 5.058 -2.918 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.373 2.744 -3.455 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.295 4.457 -3.797 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.690 1.860 -6.599 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.647 3.049 -5.787 0.00 0.00 H+0 HETATM 80 H UNK 0 0.538 0.884 -6.308 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.591 0.031 -5.227 0.00 0.00 H+0 HETATM 82 H UNK 0 3.452 0.151 -3.287 0.00 0.00 H+0 HETATM 83 H UNK 0 2.582 1.475 -2.532 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.058 -2.901 -0.266 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.738 -4.916 -1.727 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.885 -3.898 -2.946 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.044 -4.376 0.039 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.215 -4.278 -2.709 0.00 0.00 H+0 HETATM 89 H UNK 0 0.658 -2.756 -2.781 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.006 -2.826 -3.322 0.00 0.00 H+0 HETATM 91 H UNK 0 2.145 -0.465 1.569 0.00 0.00 H+0 HETATM 92 H UNK 0 3.058 -2.940 1.696 0.00 0.00 H+0 CONECT 1 2 53 54 55 CONECT 2 3 6 1 CONECT 3 50 4 2 CONECT 4 8 3 5 56 CONECT 5 6 4 CONECT 6 2 5 7 CONECT 7 6 CONECT 8 10 4 9 CONECT 9 8 CONECT 10 8 51 12 11 CONECT 11 10 57 58 59 CONECT 12 10 14 13 60 CONECT 13 14 12 61 62 CONECT 14 15 12 13 63 CONECT 15 14 51 16 CONECT 16 17 15 64 CONECT 17 48 18 16 65 CONECT 18 17 50 19 23 CONECT 19 20 18 CONECT 20 21 22 19 CONECT 21 20 CONECT 22 23 20 44 CONECT 23 24 22 18 CONECT 24 25 23 66 67 CONECT 25 24 68 48 26 CONECT 26 28 27 45 25 CONECT 27 26 69 CONECT 28 29 26 70 71 CONECT 29 30 28 CONECT 30 32 29 31 CONECT 31 30 CONECT 32 33 30 72 CONECT 33 35 32 34 CONECT 34 33 73 74 75 CONECT 35 36 33 76 77 CONECT 36 37 35 CONECT 37 36 39 38 CONECT 38 37 CONECT 39 40 37 78 79 CONECT 40 41 39 80 81 CONECT 41 43 42 40 CONECT 42 41 CONECT 43 44 41 CONECT 44 22 43 82 83 CONECT 45 26 47 46 84 CONECT 46 47 45 85 86 CONECT 47 48 45 46 87 CONECT 48 17 49 25 47 CONECT 49 48 88 89 90 CONECT 50 18 51 3 91 CONECT 51 50 10 15 52 CONECT 52 51 92 CONECT 53 1 CONECT 54 1 CONECT 55 1 CONECT 56 4 CONECT 57 11 CONECT 58 11 CONECT 59 11 CONECT 60 12 CONECT 61 13 CONECT 62 13 CONECT 63 14 CONECT 64 16 CONECT 65 17 CONECT 66 24 CONECT 67 24 CONECT 68 25 CONECT 69 27 CONECT 70 28 CONECT 71 28 CONECT 72 32 CONECT 73 34 CONECT 74 34 CONECT 75 34 CONECT 76 35 CONECT 77 35 CONECT 78 39 CONECT 79 39 CONECT 80 40 CONECT 81 40 CONECT 82 44 CONECT 83 44 CONECT 84 45 CONECT 85 46 CONECT 86 46 CONECT 87 47 CONECT 88 49 CONECT 89 49 CONECT 90 49 CONECT 91 50 CONECT 92 52 MASTER 0 0 0 0 0 0 0 0 92 0 202 0 END SMILES for NP0036061 (chlorajaponilide A)[H]O[C@]12C3=C([H])[C@]4([H])[C@]5(OC(=O)C6=C5C([H])([H])[C@@]5([H])[C@](O[H])(C([H])([H])OC(=O)\C([H])=C(C([H])([H])[H])/C([H])([H])OC(=O)C([H])([H])C([H])([H])C(=O)OC6([H])[H])[C@@]6([H])C([H])([H])[C@@]6([H])[C@]45C([H])([H])[H])[C@@]1([H])C1=C(C(=O)O[C@]1([H])C(=O)[C@@]2(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]31[H])C([H])([H])[H] INCHI for NP0036061 (chlorajaponilide A)InChI=1S/C39H40O13/c1-15-7-28(42)50-14-37(46)23-9-22(23)35(3)24(37)10-20-18(13-49-27(41)6-5-26(40)48-12-15)34(45)52-38(20)25(35)11-21-17-8-19(17)36(4)32(43)30-29(16(2)33(44)51-30)31(38)39(21,36)47/h7,11,17,19,22-25,30-31,46-47H,5-6,8-10,12-14H2,1-4H3/b15-7-/t17-,19+,22+,23-,24+,25-,30-,31+,35-,36+,37-,38-,39+/m0/s1 3D Structure for NP0036061 (chlorajaponilide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C39H40O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 716.7360 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 716.24689 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2S,5S,7R,8S,10S,15S,16S,28Z,33S,34S,36R,37R,40S)-33,40-dihydroxy-1,8,13,28-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1^{4,8}.0^{2,16}.0^{5,7}.0^{10,14}.0^{16,39}.0^{33,37}.0^{34,36}.0^{15,40}]tetraconta-3,13,19(39),28-tetraene-9,12,18,22,25,30-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2S,5S,7R,8S,10S,15S,16S,28Z,33S,34S,36R,37R,40S)-33,40-dihydroxy-1,8,13,28-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1^{4,8}.0^{2,16}.0^{5,7}.0^{10,14}.0^{16,39}.0^{33,37}.0^{34,36}.0^{15,40}]tetraconta-3,13,19(39),28-tetraene-9,12,18,22,25,30-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]12C3=C([H])[C@]4([H])[C@]5(OC(=O)C6=C5C([H])([H])[C@@]5([H])[C@](O[H])(C([H])([H])OC(=O)\C([H])=C(C([H])([H])[H])/C([H])([H])OC(=O)C([H])([H])C([H])([H])C(=O)OC6([H])[H])[C@@]6([H])C([H])([H])[C@@]6([H])[C@]45C([H])([H])[H])[C@@]1([H])C1=C(C(=O)O[C@]1([H])C(=O)[C@@]2(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]31[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C39H40O13/c1-15-7-28(42)50-14-37(46)23-9-22(23)35(3)24(37)10-20-18(13-49-27(41)6-5-26(40)48-12-15)34(45)52-38(20)25(35)11-21-17-8-19(17)36(4)32(43)30-29(16(2)33(44)51-30)31(38)39(21,36)47/h7,11,17,19,22-25,30-31,46-47H,5-6,8-10,12-14H2,1-4H3/b15-7-/t17-,19+,22+,23-,24+,25-,30-,31+,35-,36+,37-,38-,39+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KWQBVPDAXNTKKY-BTUVVSEASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 58145277 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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